Molecule

ID:36146

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₂O₃S
Molecular Mass
358.45458
Exact Mass
358.13511357
Charge
0
InChI
InChI=1S/C19H22N2O3S/c1-2-3-12-24-19(23)14-4-8-16(9-5-14)21-18(22)13-25-17-10-6-15(20)7-11-17/h4-11H,2-3,12-13,20H2,1H3,(H,21,22)
InChIKey
DNUIRGCNUJGMEQ-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)c1ccc(cc1)NC(=O)CSc1ccc(cc1)N
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CSc2ccc(N)cc2)cc1)OCCCC
Calculated Properties
JChem
Acid pKa
12.971723
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6778371
LogD (pH = 7.4)
3.7005656
Log P
3.7008643
Molar Refractivity
103.9257
Polarizability
38.92715
Polar Surface Area
81.42
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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